(5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(4-methylthiophen-3-yl)phenyl]imidazolidine-2,4-dione

C23H18FN3O3S — CID 91200089

IUPAC(5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(4-methylthiophen-3-yl)phenyl]imidazolidine-2,4-dione
SMILESCc1cscc1-c1ccc([C@@]2(Cn3cc4ccc(F)cc4c3O)NC(=O)NC2=O)cc1
InChIInChI=1S/C23H18FN3O3S/c1-13-10-31-11-19(13)14-2-5-16(6-3-14)23(21(29)25-22(30)26-23)12-27-9-15-4-7-17(24)8-18(15)20(27)28/h2-11,28H,12H2,1H3,(H2,25,26,29,30)/t23-/m1/s1
InChIKeyKOVGIECBIMQSDZ-HSZRJFAPSA-N
MW435.48 g/mol
LogP4.26
Rot. Bonds4

About (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(4-methylthiophen-3-yl)phenyl]imidazolidine-2,4-dione

(5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(4-methylthiophen-3-yl)phenyl]imidazolidine-2,4-dione (PubChem CID 91200089) has the molecular formula C23H18FN3O3S and a molecular weight of 435.48 g/mol. Its IUPAC name is (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(4-methylthiophen-3-yl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(4-methylthiophen-3-yl)phenyl]imidazolidine-2,4-dione
PubChem CID91200089
Molecular FormulaC23H18FN3O3S
Molecular Weight435.48 g/mol
Exact Mass435.11
IUPAC Name(5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(4-methylthiophen-3-yl)phenyl]imidazolidine-2,4-dione
SMILESCc1cscc1-c1ccc([C@@]2(Cn3cc4ccc(F)cc4c3O)NC(=O)NC2=O)cc1
InChIInChI=1S/C23H18FN3O3S/c1-13-10-31-11-19(13)14-2-5-16(6-3-14)23(21(29)25-22(30)26-23)12-27-9-15-4-7-17(24)8-18(15)20(27)28/h2-11,28H,12H2,1H3,(H2,25,26,29,30)/t23-/m1/s1
InChIKeyKOVGIECBIMQSDZ-HSZRJFAPSA-N
XLogP4.26
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(4-methylthiophen-3-yl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(4-methylthiophen-3-yl)phenyl]imidazolidine-2,4-dione (CID 91200089) is (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(4-methylthiophen-3-yl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(4-methylthiophen-3-yl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(4-methylthiophen-3-yl)phenyl]imidazolidine-2,4-dione is Cc1cscc1-c1ccc([C@@]2(Cn3cc4ccc(F)cc4c3O)NC(=O)NC2=O)cc1.
What is the InChIKey of (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(4-methylthiophen-3-yl)phenyl]imidazolidine-2,4-dione?
The InChIKey is KOVGIECBIMQSDZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H18FN3O3S/c1-13-10-31-11-19(13)14-2-5-16(6-3-14)23(21(29)25-22(30)26-23)12-27-9-15-4-7-17(24)8-18(15)20(27)28/h2-11,28H,12H2,1H3,(H2,25,26,29,30)/t23-/m1/s1.
What are the key properties of (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(4-methylthiophen-3-yl)phenyl]imidazolidine-2,4-dione?
(5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(4-methylthiophen-3-yl)phenyl]imidazolidine-2,4-dione has a molecular weight of 435.48 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-(4-methylthiophen-3-yl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91200089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).